5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine

C13H17Cl2NO2 — CID 151576016

IUPAC5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine
SMILESCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CNCO1
InChIInChI=1S/C13H17Cl2NO2/c1-7-10(15)4-9(8(2)14)13(17-3)12(7)11-5-16-6-18-11/h4,8,11,16H,5-6H2,1-3H3
InChIKeyQFLSBSZMWGRDSS-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.58
Rot. Bonds3

About 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine

5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine (PubChem CID 151576016) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine.

Molecular Properties

Compound Name5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine
PubChem CID151576016
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine
SMILESCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CNCO1
InChIInChI=1S/C13H17Cl2NO2/c1-7-10(15)4-9(8(2)14)13(17-3)12(7)11-5-16-6-18-11/h4,8,11,16H,5-6H2,1-3H3
InChIKeyQFLSBSZMWGRDSS-UHFFFAOYSA-N
XLogP3.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine
CID 141364808
5-(3,5-dichloro-2-methoxyphenyl)-1,3-oxazolidine
CID 82480088
4-chloro-3-methyl-2-morpholin-2-yl-6-propan-2-ylphenol
CID 117427567
5-(2,5-dichloro-4-methoxyphenyl)-1,3-oxazolidine
CID 82480089
2-(3-chloro-4-methoxy-5-propan-2-ylphenyl)morpholine
CID 117427563
2-(4-chloro-2,3-dimethoxy-6-methylphenyl)morpholine
CID 117432137
2-(5-chloro-3,4-dimethoxy-2-methylphenyl)morpholine
CID 117432130
2-(6-chloro-2,3,4-trimethoxyphenyl)morpholine
CID 117464374
5-chloro-2-methoxy-6-methyl-3-propan-2-ylphenol
CID 84680663
4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
CID 89420612
CID 161270720
CID 161270720
5-(2,4-dichlorophenyl)-1,3-oxazolidine
CID 142653590

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine?
The IUPAC name of 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine (CID 151576016) is 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine.
What is the SMILES notation for 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine?
The canonical SMILES for 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine is COc1c(C(C)Cl)cc(Cl)c(C)c1C1CNCO1.
What is the InChIKey of 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine?
The InChIKey is QFLSBSZMWGRDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-7-10(15)4-9(8(2)14)13(17-3)12(7)11-5-16-6-18-11/h4,8,11,16H,5-6H2,1-3H3.
What are the key properties of 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine?
5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine has a molecular weight of 290.19 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine is sourced from PubChem (CID 151576016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).